National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Ethane C2H6 C2H7+ Ethane, protonated

Bonding changes

Bond type H-C changed by +2
Bond type C-C lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 567
G3B3 564
G4 565
CBS-Q 564

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 616 579 579   573 586 585 580 593 595   594 597 591 597 597 593 598 597
density functional LSDA   554     574 587 579 562 578 592   577   584 582   581 582  
BLYP 650 604 604 607 606 616 605 592 604 619   603   606 607        
B1B95 612 571 571 575 582 561 590 559 593 602   592   593 597   592 597  
B3LYP 629 586 586 589 590 601 594 582 595 607   594 597 596 598 598 593 598 598
B3LYPultrafine         590                         598  
B3PW91 620 575 575 581 587 600 595 583 597 606   597   598 601        
mPW1PW91 615 570 570 577 583 597 591 580 595 603   594   595 599   595 599  
M06-2X 604 554 554 561 569 582 577 567 580 588   579   582 583   581 584  
PBEPBE 632 581 581 588 593 606 597 585 599 612   598 601 601 602   598 602  
PBE1PBE 614 566 566 572 579 579 588 577 592 600   591   593 596   592 596  
HSEh1PBE 615 567 567 573 580 594   577 592 601   591   593 595   592 596  
TPSSh         599   605     616         611        
wB97X-D     573   585   593   596     596     601     601  
B97D3   609     614   617   619   621       622     621  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 643 572 572 570 561 583 578 562 580 583   583 580 581 580 579 578 579 578
MP2=FULL 642 572 572 570 560 582 578 560 580 580   582   581 581 578 578 580 578
MP3         568                            
MP3=FULL         567   585                        
MP4   580     570       590           589        
Configuration interaction CID   574 574 573 566     569                      
CISD   577 577 575 568     570                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   578 578 577 569 590 586 571 589 591   592   590 590   587 589  
QCISD(T)         571             594   592 590   588 589  
Coupled Cluster CCD   574 574 572 567 588 585 569 588 589   591   588 588   585 587  
CCSD         569                 590 589        
CCSD(T)         571             593   592 590   588 589  
CCSD(T)=FULL         570             593   592 591   588 589  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         589 589 584 585 580 579
density functional B3LYP         605 608 594 597 592 593
Moller Plesset perturbation MP2         582 573 579 569 574 574
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.